[2-(2-bromo-4-nitroanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate

Formula:C18H13N2O7Br Mutagenic:none Tumorigenic:none Reproductive Effective:high [2-(2-bromo-4-nitroanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate is a drug-like molecule.

MolName	[2-(2-bromo-4-nitroanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
MolecularFormula	C18H13N2O7Br
Smiles	[O-][N+](c(cc1)cc(Br)c1NC(COC(/C=C/c(cc1)cc2c1OCO2)=O)=O)=O
InChI	InChI=1S/C18H13BrN2O7/c19-13-8-12(21(24)25)3-4-14(13)20-17(22)9-26-18(23)6-2-11-1-5-15-16(7-11)28-10-27-15/h1-8H,9-10H2,(H,20,22)
InChIK	NZKJEAFFGUXWDU-UHFFFAOYSA-N
TotalMolweight	449.212
Molweight	449.212
MonoisotopicMass	447.990614
CLogP	2.6092
CLogS	-5.406
H Acceptors	9
H Donors	1
TotalSurfaceArea	292.8
Relative PSA	0.33456
PolarSurfaceArea	119.68
Druglikeness	-6.686
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.64286
Fragments	1
Non HAtoms	28
NonCHAtoms	10
Electronegative Atoms	10
Rotatable Bond	7
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	6
Amides	1
AcidicOxygens	1
StereoCon

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